Capacity Planning is quite a detailed and extensive area. You'll need to accept an iterative model with a "Theoretical Baseline > Load Testing > Tuning & Optimizing" approach.
Theory
The first step is to decide on the Business requirements: how many users are expected for peak usage ? Remember - these numbers are usually inaccurate by some margin.
As an example, let's assume that all the peak traffic (at worst case) will be over 4 hours of the day. So if the website expects 100K hits per day, we dont divide that over 24 hours, but over 4 hours instead. So my site now needs to support a peak traffic of 25K hits per hour.
This breaks down to 417 hits per minute, or 7 hits per second. This is on the front end alone.
Add to this the number of internal transactions such as database operations, any file i/o per user, any batch jobs which might run within the system, reports etc.
Tally all these up to get the number of transactions per second, per minute etc that your system needs to support.
This gets further complicated when you have requirements such as "Avg response time must be 3 seconds etc" which means you have to figure in network latency / firewall / proxy etc
Finally - when it comes to choosing hardware, check out the published datasheets from each manufacturer such as Sun, HP, IBM, Windows etc. These detail the maximum transactions per second under test conditions. We usually accept 50% of those peaks under real conditions :)
But ultimately the choice of the hardware is usually a commercial decision.
Also you need to keep a minimum of 2 servers at each tier : web / app / even db for failover clustering.
Load testing
It's recommended to have a separate reference testing environment throughout the project lifecycle and post-launch so you can come back to run dedicated performance tests on the app. Scale this to be a smaller version of production, so if Prod has 4 servers and Ref has 1, then you test for 25% of the peak transactions etc.
Tuning & Optimizing
Too often, people throw some expensive hardware together and expect it all to work beautifully. You'll need to tune the hardware and OS for various parameters such as TCP timeouts etc - these are published by the software vendors, and these have to be done once the software are finalized. Set these tuning params on the Ref env, test and then decide which ones you need to carry over to Production.