Transition metals have special characteristics, such as a large number of valence electrons, multi valence states, high electron density, etc. Introducing a light element, such as boron, carbon, nitrogen, oxygen, etc. into a transition metal is an important means for searching the new multifunctional hard materials. With the development of ab intio calculation, advance in computer and the more in-depth understanding of the nature of hardness, it is possible to design new multifunctional ultra-hard transitional metal with using the advanced structure searching software, which could now serve as the experimental syntheses of these materials. In the present article, we introduce the design of ultra hard multi functional transition metal materials. We first introduce some basic ideas of hardness and material design, then conduct some studies, afterwards we discuss some difficulties in this kind of research. Hopefully these results in the present study could be helpful for designing and synthesizing the ultra-hard multifunctional materials.