The fundamentals and applications of molecular dynamics(MD) simulation method were summarized. On this basis, the research status of molecular dynamics simulation was reviewed in packaging materials such as high barrier materials, slow release material packaging and high performance polymer materials on the migration of chemical substances. The future application direction of molecular dynamics simulation method in packaging material migration of chemical substances was put forward as: further research of modeling method in the defect state, complex environment, constantly improving the migration model base, using higher performance computer to build larger molecular weight model, verifying and improving models and providing more physical property data in order to get the information which could not be realized under some extreme conditions or experiments.