Particle reinforced metal matrix composites (PRMMCs) possess excellent mechanical properties such as high modulus, high strength and high abrasion resistance, which own to the complicated material systems, complex composite structures and numerous mechanical property indexes. Through the quantitative and systematical investigations of structural modelling as well as mechanical simulation, the structure-property relationship and microstructure evolution in PRMMCs can be figured out, thus providing guidance to the overall research on materials design, preparation, processing and application. Based on the multi-scale materials computation and macro-/microscopic experimental tests, combining with material information research containing database technology, high-throughput computing and big data mining, it can be carried out to indicate the scientific description over the intrinsic relevance among composition, processing, structure and property of PRMMCs. In this paper, the common research approaches related to the structural modelling and property simulation of PRMMCs are firstly reviewed, while the research progress of structural modelling of PRMMCs is subsequently introduced. Afterwards, the current achievements on interfacial characterization and mechanical simulation of PRMMCs are summarized. Finally, an outlook to the future of modelling & simulation of PRMMCs combining Materials Genome Initiative is proposed.