Abstract: The creative research group project is one of the talent’s projects, which is funded by National Natural Science Foundation of China, and has the dual attributes of basic research and cultivating talent and team. The governance problems produced in operation need to be resolved in theory. The primary of problem solving is to clarify the organizational nature of creative research group, and open the "black box" of governance structure. The governance structure dimensions of transaction cost theory is extended. In five dimensions, the creative research group has strong asset specificity, uncertainty and transaction frequency, and also high task complexity and teamwork quality. In addition, the creative research group is the intermediate organization between "little science" and "big science" organizations, and it’s the scientific research cooperation network organization with strong stability and sustainability. And the ideal governance structure trend is network governance. In five dimensions, only the implementation of network governance of creative research group, can achieve a reasonable allocation of resources, transaction cost minimization and teamwork effectiveness maximization, and achieve the goal of cultivating and bringing up the first-class research group in the international scientific frontier.