As the scale and scope of distributed and multi-agent systems grow, it becomes increasingly important to design and manage the participants' interactions. The potential for bottlenecks, intractably large sets of coordination partners, and shared bounded resources can make individual and high-level goals difficult to achieve. To address these problems, many large systems employ an additional layer of structuring, known as an organizational design, that assigns agents different roles, responsibilities and peers. These additional constraints can allow agents to operate more efficiently within the system by limiting the options they must consider. Different designs applied to the same problem will have different performance characteristics, therefore it is important to understand the behavior of competing candidate designs. In this article, we describe a new representation for capturing such designs, and in particular we show how quantitative information can form the basis of a flexible, 123 96 Auton Agent Multi-Agent Syst (2008) 16:95-149 predictive organizational model. The representation is capable of capturing a wide range of multi-agent characteristics in a single, succinct model. We demonstrate the language's capabilities and efficacy by comparing a range of metrics predicted by detailed models of a distributed sensor network and information retrieval system to empirical results. These same models also describe the space of possible organizations in those domains and several search techniques are described that can be used to explore this space, using those quantitative predictions and context-specific definitions of utility to evaluate alternatives. The results of such a search process can be used to select the organizational design most appropriate for a given situation.