Nowadays, various methods are being formed on new composites and nanocomposite compounds. Investigating the properties of nanocomposites and finding their optimal properties pave the way for a better use of them. In this study, first, mechanical molecular dynamics method is used to investigate mechanical properties of aluminum/carbon nanotubes (Al-CNT) nanocomposite, then, the effect of temperature change, strain rate, and chirality of nanotubes on the elastic modulus and ultimate stress of nanocomposite have been investigated. However, in order to simultaneously investigate these three parameters on the properties of nanocomposite and to find an optimal point for the elastic modulus and ultimate stress, the experimental design method for optimization was used. Derringer method was used to determine optimal parameters for simultaneous optimization of two response variables, namely elastic modulus and ultimate stress. It can be concluded that the optimal conditions occur simultaneously at 50 K, strain rate 0.01, and chirality (5,5), in which the value of the elastic modulus is 156 GPa and the ultimate strain value is 13.7 GPa and simultaneous minimum value of elastic modulus and ultimate stress occur at 650 K, strain rate 0.0205, chirality (3,3), in which the value of elastic module is 94 GPa and the ultimate strain value is 6.44 GPa.