The understanding plasma-structural material interaction in Tokamak fusion reactors is tough. This topic has been studied extensively, including molecular dynamic simulations. Plasma material’s interaction with high temperature fluctuations changes the fusion reactor wall’s surface composition. This alteration may damage reactor components. This research aims to develop advanced materials that can survive harsh conditions, prevent degradation, and improve reactor performance. This methodology is essential to understanding fusion reactor power facility development. To study how plasma affects material surface crystal structure, an atom-by-atom simulation model of tritium sputtering on beryllium reactor wall structures is needed. Molecular dynamics Multi Decision Criteria Analysis (MCDA) simplifies operational parameter understanding. Implementing these methods improves molecular dynamics simulation. Using molecular dynamic modeling parameters for sputtering Tritium plasma on a Beryllium-based model surface, we evaluated many MCDA approaches.