The introduction of computational modelling during alloy development has significantly reduced the cost of production and the prolonged time spent by researchers doing trials and errors in the laboratory. In this study, computational software (JMat Pro) was used to simulate the effect of the addition of Zr and Co, on the material properties of NiAl-Mo(Cr) alloy such as the elastic modulus, hardness, thermal conductivity, bulk modulus and specific heat capacity. A significant improvement in the mechanical properties was observed in the developed alloys as compared to those without Zr and Co. Also, the addition of as low as 0.5 at. % Zr and 1.0 at. % Co to NiAl-Cr(Mo) resulted in improved compressive strength and plasticity of the alloy.