During　the　last　few　decades,　industrial　waste　has　increased　at　an　alarming　rate,　and　the　recycling　of　waste　materials　has　always　been　an　urgent　problem　to　be　solved.　While　the　number　of　vehicles　per　citizen　has　dramatically　increased,　as　well　as　the　traffic　loading,　limiting　the　deterioration　of　the　pavement　networks　is　an　approach,　and　it　can　be　achieved　by　the　addition　of　polymers　to　asphalt　binders　and　mixtures.　Waste　polymers　are　used　in　asphalt　due　to　their　low　cost　and　environmental　friendliness.　Both　asphalt　and　polymeric　materials　are　complex　in　structure,　and　it　is　difficult　for　researchers　to　quickly　and　clearly　understand　the　properties　of　the　materials　and　how　they　change.　Multiscale　research　approaches　effectively　improve　the　understanding　of　materials　with　macroscopic/experimental　data　and　microscopic　simulations.　The　Molecular　Dynamics　(MD)　method　is　employed　to　analyze　material　properties　from　a　nanoscale　perspective,　and　it　is　one　of　the　most　powerful　and　effective　tools　to　understand　fluid　and　material　behaviors　at　an　atomic　level.　This　work　aims　to　review　the　application　of　waste　materials　to　asphalt　materials　based　on　the　MD　method.　A　brief　description　was　demonstrated　for　the　model　generation　and　property　analysis　of　modeling　asphalt　molecules　and　waste　polymer-modified　asphalt,　especially　electronic　waste　materials,　as　well　as　recycled　asphalt　pavement　(RAP)　and　thermoplastics.　Moreover,　the　advantages　and　disadvantages　of　MD　simulation　methods　were　extensively　discussed　for　the　application　of　waste　materials　in　engineering　materials.　The　review　may　provide　a　more　comprehensive　understanding　of　related　projects　and　guide　subsequent　research　for　readers.