Metal coated polymer particles (MPS) are typically used as conductive component in electrical conductive adhesives (ECAs), which are promising alternatives to metallic solders and compete with lead-free solders as a non-toxic alternative to traditional solder. During the ECA bonding process, heat and pressure are applied and MPS are deformed to achieve electrical contact. Thus it is of high interest to understand the deformation and fracture behavior of the individual particles, which will enable the development of improved particles and adhesive joining processes. Classical molecular dynamics techniques have been employed to predict the effect of internal molecular chain structure of nanoscale polyethylene (PE) particles as well as size dependent properties of both PE and Ni-coated PE particles, subjected to simulated flat-punch compression. The obtained results are compared with experimental observation and provide physical insight into the measurement. The findings from both experimental and computational tests have been tracked back to the design of micron-sized metal coated polymer particles.