Manufacturers of computer clusters require tools to assist them in making better decisions in terms of architectural design. To address this need, in this thesis work, we focus on the specific issues of estimating computation times and InfiniBand network congestion. These two problems are often dealt with globally. However, an overall approach does not explain the reasons of performance loss related to architectural choices. So our approach was to conduct a more detailed study. In this thesis work, we focus on the following : 1) the estimation of computation time in a Grid, and 2) the estimation of communication times over Infiniband networks. To evaluate the computation time, the proposed approach is based on a static or semi-static analysis of the source code, by cutting it into blocks, before making a micro-benchmarking of these blocks on the targeted architecture. To estimate the communication time, a model of bandwidth sharing for Infiniband networks has been developed, allowing one to predict the impact related to concurrent communications. This model was then incorporated into a simulator to be validated on a set of synthetic communication graphs and on the application Socorro.